A facile ultrasound-assisted synthesis and DFT evaluation of 3D hierarchical tin disulfide nanoflowers

Tin disulfide (SnS 2 ), one of the 2D transition metal chalcogenide families, has recently received tremendous attention due to its stack geometry, precisely controllable structure and properties, tunable bandgap, and biocompatibility enabling a wide range of applications in sensors, supercapacitors, and flexible electronics. In this study, 3D hierarchical SnS 2 nanoflower (f-SnS 2 ) was synthesized via simple, versatile, and green ultrasound treatment at ambient temperature. The indirect ultrasound was applied with a frequency of 40 kHz. The product was examined with optical imaging, particle size and zeta potential analyzer, SEM, and EDX, resulting in homogenous material distribution and microstructural characteristics of as-synthesized f-SnS 2 . The chemical composition and crystallographic information of f-SnS 2 were characterized by XRD, Raman spectroscopy, and HR-TEM. In addition, their electronic bandgap and active-site distribution were elucidated through DMol3-based density-functional calculations. These results demonstrated the successful synthesis of f-SnS 2 in facile and reagent-less laboratory settings as well as the electrostatic potential distribution at edge-active sites. The Monte Carlo adsorption study of SnS 2 towards toxic and pollutant gases (H 2 , CO 2 , and CO) revealed that the material has great potential for gas sensing applications. The figure was created in BioRender and Microsoft PowerPoint softwares. Murti, B. (2024) https://BioRender.com/s00s064 . • 3D hierarchical SnS 2 nanoflower was synthesized via facile ultrasound irradiation. • Microstructural analysis was conducted to characterize the synthesized materials. • First-principles calculations elucidate the edge-site electron density of SnS 2 . • The Monte Carlo adsorption study was conducted for gas sensing applications.